REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1os4_1_G DATA FIRST_RESID 2 DATA SEQUENCE IVEQcCTSIc SLYQLENYCN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.041 176.117 -0.126 0.000 1.063 2 I CA 0.000 61.160 61.300 -0.233 0.000 1.566 2 I CB 0.000 37.626 38.000 -0.623 0.000 1.214 3 V N 0.917 120.772 119.914 -0.100 0.000 2.295 3 V HA 0.016 4.120 4.120 -0.025 0.000 0.246 3 V C 2.433 178.509 176.094 -0.030 0.000 1.049 3 V CA 4.826 67.089 62.300 -0.062 0.000 1.024 3 V CB -1.504 30.290 31.823 -0.048 0.000 0.648 3 V HN 1.565 nan 8.190 nan 0.000 0.447 4 E N -0.355 119.837 120.200 -0.013 0.000 2.265 4 E HA -0.015 4.320 4.350 -0.025 0.000 0.196 4 E C 1.983 178.589 176.600 0.009 0.000 0.996 4 E CA 2.554 58.956 56.400 0.002 0.000 0.832 4 E CB -0.864 28.843 29.700 0.012 0.000 0.756 4 E HN 1.062 nan 8.360 nan 0.000 0.491 5 Q N -0.606 119.201 119.800 0.012 0.000 2.080 5 Q HA 0.085 4.410 4.340 -0.025 0.000 0.195 5 Q C 2.669 178.677 176.000 0.013 0.000 0.989 5 Q CA 1.250 57.069 55.803 0.026 0.000 0.838 5 Q CB -0.961 27.813 28.738 0.059 0.000 0.915 5 Q HN 0.739 nan 8.270 nan 0.000 0.482 6 c N 0.050 118.650 118.600 -0.001 0.000 2.436 6 c HA -0.076 4.479 4.570 -0.025 0.000 0.277 6 c C 2.916 176.998 174.090 -0.013 0.000 1.241 6 c CA 0.547 56.871 56.329 -0.007 0.000 1.721 6 c CB -1.105 41.390 42.510 -0.025 0.000 2.043 6 c HN 0.894 nan 8.230 nan 0.000 0.472 7 C N 0.769 120.055 119.300 -0.024 0.000 2.489 7 C HA -0.071 4.374 4.460 -0.025 0.000 0.279 7 C C 2.996 177.979 174.990 -0.011 0.000 1.266 7 C CA 2.069 61.075 59.018 -0.020 0.000 1.707 7 C CB -1.433 26.290 27.740 -0.028 0.000 2.059 7 C HN 0.658 nan 8.230 nan 0.000 0.481 8 T N -0.113 114.435 114.554 -0.009 0.000 2.668 8 T HA -0.065 4.270 4.350 -0.025 0.000 0.262 8 T C 1.447 176.148 174.700 0.001 0.000 1.045 8 T CA 1.742 63.840 62.100 -0.004 0.000 1.152 8 T CB -0.398 68.469 68.868 -0.002 0.000 0.864 8 T HN 0.636 nan 8.240 nan 0.000 0.419 9 S N 0.081 115.784 115.700 0.004 0.000 2.666 9 S HA 0.609 5.063 4.470 -0.025 0.000 0.230 9 S C -0.402 174.203 174.600 0.010 0.000 1.146 9 S CA -0.661 57.544 58.200 0.009 0.000 1.162 9 S CB -0.040 63.169 63.200 0.014 0.000 1.085 9 S HN 0.438 nan 8.310 nan 0.000 0.514 10 I N 0.215 120.795 120.570 0.016 0.000 2.656 10 I HA 0.667 4.822 4.170 -0.025 0.000 0.292 10 I C -0.589 175.547 176.117 0.031 0.000 1.144 10 I CA -1.121 60.190 61.300 0.019 0.000 1.038 10 I CB 1.353 39.363 38.000 0.017 0.000 1.244 10 I HN 0.779 nan 8.210 nan 0.000 0.420 11 c N 2.751 121.372 118.600 0.034 0.000 2.822 11 c HA 0.956 5.511 4.570 -0.025 0.000 0.341 11 c C 0.546 174.670 174.090 0.057 0.000 1.301 11 c CA -0.087 56.275 56.329 0.054 0.000 1.706 11 c CB 1.328 43.877 42.510 0.066 0.000 2.178 11 c HN 1.055 nan 8.230 nan 0.000 0.481 12 S N 0.198 115.950 115.700 0.086 0.000 2.718 12 S HA 0.549 5.003 4.470 -0.025 0.000 0.300 12 S C 0.493 175.122 174.600 0.049 0.000 1.117 12 S CA -0.827 57.426 58.200 0.088 0.000 1.002 12 S CB 0.829 64.145 63.200 0.195 0.000 1.092 12 S HN 0.832 nan 8.310 nan 0.000 0.542 13 L N 0.009 121.198 121.223 -0.057 0.000 2.275 13 L HA -0.054 4.271 4.340 -0.025 0.000 0.215 13 L C 1.839 178.641 176.870 -0.112 0.000 1.119 13 L CA 1.070 55.837 54.840 -0.121 0.000 0.790 13 L CB -0.614 41.309 42.059 -0.226 0.000 0.919 13 L HN 0.718 nan 8.230 nan 0.000 0.443 14 Y N 0.209 120.526 120.300 0.030 0.000 2.109 14 Y HA -0.275 4.256 4.550 -0.032 0.000 0.285 14 Y C 2.793 178.713 175.900 0.033 0.000 1.131 14 Y CA 1.286 59.400 58.100 0.024 0.000 1.121 14 Y CB -0.647 37.822 38.460 0.016 0.000 0.987 14 Y HN 0.131 nan 8.280 nan 0.000 0.495 15 Q N -0.113 119.818 119.800 0.218 0.000 2.152 15 Q HA -0.221 4.104 4.340 -0.025 0.000 0.206 15 Q C 2.180 178.294 176.000 0.190 0.000 0.985 15 Q CA 1.550 57.451 55.803 0.162 0.000 0.863 15 Q CB -0.436 28.399 28.738 0.163 0.000 0.904 15 Q HN 0.517 nan 8.270 nan 0.000 0.422 16 L N 0.425 121.760 121.223 0.188 0.000 2.265 16 L HA -0.172 4.152 4.340 -0.025 0.000 0.215 16 L C 1.885 178.874 176.870 0.199 0.000 1.117 16 L CA 0.900 55.884 54.840 0.241 0.000 0.782 16 L CB -0.349 41.779 42.059 0.115 0.000 0.914 16 L HN 0.288 nan 8.230 nan 0.000 0.441 17 E N 0.201 120.465 120.200 0.108 0.000 2.338 17 E HA -0.175 4.160 4.350 -0.025 0.000 0.197 17 E C 1.558 178.158 176.600 -0.000 0.000 1.007 17 E CA 0.709 57.145 56.400 0.061 0.000 0.849 17 E CB -0.127 29.610 29.700 0.063 0.000 0.774 17 E HN 0.629 nan 8.360 nan 0.000 0.506 18 N N -0.296 118.352 118.700 -0.086 0.000 2.381 18 N HA -0.141 4.584 4.740 -0.025 0.000 0.182 18 N C 0.689 175.920 175.510 -0.464 0.000 1.025 18 N CA 0.690 53.552 53.050 -0.312 0.000 0.888 18 N CB 0.064 38.261 38.487 -0.484 0.000 0.965 18 N HN 0.208 nan 8.380 nan 0.000 0.438 19 Y N -0.072 120.237 120.300 0.015 0.000 2.457 19 Y HA 0.261 4.815 4.550 0.007 0.000 0.263 19 Y C 0.747 176.652 175.900 0.007 0.000 1.164 19 Y CA -0.874 57.232 58.100 0.010 0.000 1.274 19 Y CB -0.177 38.288 38.460 0.008 0.000 1.097 19 Y HN -0.012 nan 8.280 nan 0.000 0.523 20 C N 1.906 121.257 119.300 0.085 0.000 2.657 20 C HA 0.113 4.557 4.460 -0.025 0.000 0.404 20 C C 0.902 175.912 174.990 0.035 0.000 1.291 20 C CA -0.734 58.319 59.018 0.058 0.000 2.218 20 C CB -0.206 27.556 27.740 0.036 0.000 2.687 20 C HN 0.399 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.719 118.700 0.032 0.000 0.000 21 N HA 0.000 4.725 4.740 -0.025 0.000 0.000 21 N CA 0.000 53.063 53.050 0.021 0.000 0.000 21 N CB 0.000 38.501 38.487 0.023 0.000 0.000 21 N HN 0.000 nan 8.380 nan 0.000 0.000